REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n9y_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GATFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 16 G C 0.000 174.743 174.900 -0.262 0.000 0.946 16 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 17 I N 1.934 122.190 120.570 -0.522 0.000 2.480 17 I HA 0.073 4.245 4.170 0.003 0.000 0.251 17 I C 1.120 177.176 176.117 -0.101 0.000 1.124 17 I CA 0.829 61.896 61.300 -0.389 0.000 1.444 17 I CB 0.041 37.641 38.000 -0.668 0.000 1.098 17 I HN -0.037 nan 8.210 nan 0.000 0.428 18 T N 2.021 116.444 114.554 -0.220 0.000 2.831 18 T HA 0.383 4.735 4.350 0.003 0.000 0.291 18 T C 0.279 174.892 174.700 -0.145 0.000 0.981 18 T CA 0.836 62.821 62.100 -0.192 0.000 1.174 18 T CB 0.270 69.027 68.868 -0.186 0.000 0.929 18 T HN 0.651 nan 8.240 nan 0.000 0.532 19 G N 2.674 111.364 108.800 -0.183 0.000 2.351 19 G HA2 0.338 4.300 3.960 0.003 0.000 0.279 19 G HA3 0.338 4.300 3.960 0.003 0.000 0.279 19 G C -1.083 173.590 174.900 -0.379 0.000 1.297 19 G CA -0.868 44.056 45.100 -0.294 0.000 0.886 19 G HN 0.595 nan 8.290 nan 0.000 0.493 20 T N 0.768 115.019 114.554 -0.505 0.000 2.779 20 T HA 0.620 4.972 4.350 0.003 0.000 0.280 20 T C -1.211 173.078 174.700 -0.685 0.000 0.987 20 T CA 0.124 61.929 62.100 -0.491 0.000 0.966 20 T CB 0.816 69.460 68.868 -0.373 0.000 0.933 20 T HN 0.432 nan 8.240 nan 0.000 0.442 21 W N 1.927 122.892 121.300 -0.558 0.000 2.799 21 W HA 0.680 5.347 4.660 0.010 0.000 0.349 21 W C -1.113 175.151 176.519 -0.426 0.000 1.100 21 W CA -0.903 56.261 57.345 -0.302 0.000 1.174 21 W CB 1.213 30.661 29.460 -0.019 0.000 1.427 21 W HN 0.557 nan 8.180 nan 0.000 0.547 22 Y N 1.853 122.482 120.300 0.548 0.000 2.477 22 Y HA 0.285 4.838 4.550 0.005 0.000 0.347 22 Y C 0.466 176.562 175.900 0.326 0.000 0.981 22 Y CA -1.324 57.002 58.100 0.376 0.000 1.033 22 Y CB 1.339 39.907 38.460 0.180 0.000 1.245 22 Y HN 0.424 nan 8.280 nan 0.000 0.455 23 N N 0.898 119.735 118.700 0.227 0.000 2.476 23 N HA 0.046 4.788 4.740 0.003 0.000 0.287 23 N C 0.792 176.315 175.510 0.022 0.000 1.262 23 N CA -0.589 52.354 53.050 -0.177 0.000 0.980 23 N CB 0.426 38.612 38.487 -0.501 0.000 1.163 23 N HN 0.684 nan 8.380 nan 0.000 0.592 24 Q N -0.526 119.261 119.800 -0.020 0.000 2.369 24 Q HA 0.013 4.355 4.340 0.003 0.000 0.206 24 Q C 0.899 176.919 176.000 0.033 0.000 0.963 24 Q CA 1.238 57.057 55.803 0.026 0.000 0.894 24 Q CB -0.399 28.354 28.738 0.025 0.000 0.965 24 Q HN 0.722 nan 8.270 nan 0.000 0.475 25 L N 0.086 121.331 121.223 0.037 0.000 2.667 25 L HA 0.296 4.638 4.340 0.003 0.000 0.232 25 L C 0.832 177.739 176.870 0.061 0.000 1.138 25 L CA 0.341 55.208 54.840 0.045 0.000 0.921 25 L CB 0.139 42.227 42.059 0.050 0.000 1.180 25 L HN 0.449 nan 8.230 nan 0.000 0.487 26 G N 0.341 109.190 108.800 0.082 0.000 2.148 26 G HA2 -0.300 3.662 3.960 0.003 0.000 0.254 26 G HA3 -0.300 3.662 3.960 0.003 0.000 0.254 26 G C 0.482 175.474 174.900 0.154 0.000 0.981 26 G CA 0.178 45.344 45.100 0.109 0.000 0.670 26 G HN 0.500 nan 8.290 nan 0.000 0.528 27 A N -0.541 122.367 122.820 0.146 0.000 2.406 27 A HA 0.668 4.990 4.320 0.003 0.000 0.243 27 A C 0.663 178.297 177.584 0.084 0.000 1.082 27 A CA 1.280 53.375 52.037 0.097 0.000 0.786 27 A CB 0.479 19.572 19.000 0.155 0.000 1.029 27 A HN 0.867 nan 8.150 nan 0.000 0.495 28 T N 1.686 116.176 114.554 -0.106 0.000 2.809 28 T HA 0.476 4.828 4.350 0.003 0.000 0.284 28 T C -1.246 173.291 174.700 -0.271 0.000 0.992 28 T CA 0.030 62.070 62.100 -0.100 0.000 0.957 28 T CB 0.483 69.373 68.868 0.036 0.000 0.942 28 T HN 0.511 nan 8.240 nan 0.000 0.439 29 F N 5.484 125.204 119.950 -0.383 0.000 2.382 29 F HA 0.626 5.154 4.527 0.002 0.000 0.361 29 F C -1.185 174.446 175.800 -0.282 0.000 1.109 29 F CA -1.919 55.856 58.000 -0.374 0.000 1.031 29 F CB 0.278 39.026 39.000 -0.421 0.000 1.234 29 F HN 0.435 nan 8.300 nan 0.000 0.445 30 I N 7.685 128.080 120.570 -0.291 0.000 2.330 30 I HA 0.434 4.606 4.170 0.003 0.000 0.286 30 I C -0.820 175.031 176.117 -0.443 0.000 1.025 30 I CA -0.907 60.180 61.300 -0.354 0.000 1.197 30 I CB 1.347 39.229 38.000 -0.197 0.000 1.358 30 I HN 0.385 nan 8.210 nan 0.000 0.467 31 V N 5.441 125.000 119.914 -0.592 0.000 2.876 31 V HA 0.612 4.734 4.120 0.003 0.000 0.312 31 V C -0.457 175.408 176.094 -0.382 0.000 1.085 31 V CA 0.004 61.939 62.300 -0.607 0.000 0.945 31 V CB 2.747 33.897 31.823 -1.122 0.000 1.017 31 V HN 0.743 nan 8.190 nan 0.000 0.428 32 T N 5.084 119.463 114.554 -0.290 0.000 2.848 32 T HA 0.732 5.084 4.350 0.003 0.000 0.285 32 T C -0.511 174.067 174.700 -0.204 0.000 0.995 32 T CA -0.080 61.892 62.100 -0.214 0.000 0.970 32 T CB 1.518 70.301 68.868 -0.140 0.000 0.976 32 T HN 1.072 nan 8.240 nan 0.000 0.441 33 A N 2.547 125.222 122.820 -0.241 0.000 2.256 33 A HA 0.784 5.106 4.320 0.003 0.000 0.317 33 A C 0.670 178.225 177.584 -0.048 0.000 1.318 33 A CA -0.594 51.273 52.037 -0.282 0.000 0.894 33 A CB 0.321 18.820 19.000 -0.836 0.000 1.165 33 A HN 0.943 nan 8.150 nan 0.000 0.525 34 G N 0.742 109.620 108.800 0.130 0.000 2.537 34 G HA2 0.612 4.574 3.960 0.003 0.000 0.297 34 G HA3 0.612 4.574 3.960 0.003 0.000 0.297 34 G C 0.691 175.693 174.900 0.170 0.000 1.310 34 G CA -0.180 44.989 45.100 0.114 0.000 1.027 34 G HN 2.213 nan 8.290 nan 0.000 0.505 35 A N -0.151 122.719 122.820 0.084 0.000 1.669 35 A HA -0.070 4.252 4.320 0.003 0.000 0.233 35 A C 0.926 178.520 177.584 0.015 0.000 1.177 35 A CA 1.578 53.639 52.037 0.040 0.000 0.765 35 A CB -1.358 17.655 19.000 0.022 0.000 1.163 35 A HN 1.659 nan 8.150 nan 0.000 0.276 36 D N -0.893 119.502 120.400 -0.009 0.000 2.686 36 D HA -0.078 4.564 4.640 0.003 0.000 0.235 36 D C 1.297 177.492 176.300 -0.175 0.000 1.160 36 D CA 3.031 56.980 54.000 -0.085 0.000 0.645 36 D CB -1.188 39.579 40.800 -0.055 0.000 1.039 36 D HN 2.297 nan 8.370 nan 0.000 0.423 37 G N -2.388 106.247 108.800 -0.276 0.000 2.192 37 G HA2 0.093 4.055 3.960 0.003 0.000 0.193 37 G HA3 0.093 4.055 3.960 0.003 0.000 0.193 37 G C 0.404 175.260 174.900 -0.073 0.000 0.999 37 G CA 0.277 45.058 45.100 -0.532 0.000 0.659 37 G HN 1.155 nan 8.290 nan 0.000 0.503 38 A N 0.469 123.367 122.820 0.129 0.000 2.354 38 A HA 0.790 5.112 4.320 0.003 0.000 0.269 38 A C 0.207 177.919 177.584 0.214 0.000 1.109 38 A CA -0.017 52.108 52.037 0.146 0.000 0.800 38 A CB 0.500 19.547 19.000 0.078 0.000 1.045 38 A HN 0.774 nan 8.150 nan 0.000 0.489 39 L N 1.985 123.297 121.223 0.149 0.000 2.322 39 L HA 0.581 4.923 4.340 0.003 0.000 0.281 39 L C -0.193 176.685 176.870 0.013 0.000 1.014 39 L CA -0.287 54.586 54.840 0.055 0.000 0.815 39 L CB 2.112 44.212 42.059 0.069 0.000 1.247 39 L HN 0.737 nan 8.230 nan 0.000 0.421 40 T N 1.303 115.827 114.554 -0.051 0.000 2.909 40 T HA 0.861 5.213 4.350 0.003 0.000 0.299 40 T C -0.070 174.571 174.700 -0.097 0.000 1.073 40 T CA -0.314 61.759 62.100 -0.046 0.000 0.999 40 T CB 2.418 71.267 68.868 -0.030 0.000 1.098 40 T HN 0.964 nan 8.240 nan 0.000 0.477 41 G N 1.093 109.854 108.800 -0.064 0.000 2.368 41 G HA2 0.479 4.441 3.960 0.003 0.000 0.269 41 G HA3 0.479 4.441 3.960 0.003 0.000 0.269 41 G C -0.979 173.912 174.900 -0.014 0.000 1.291 41 G CA 0.006 45.058 45.100 -0.081 0.000 0.903 41 G HN 1.114 nan 8.290 nan 0.000 0.483 42 T N -2.757 111.796 114.554 -0.002 0.000 2.896 42 T HA 0.719 5.071 4.350 0.003 0.000 0.297 42 T C -1.628 173.175 174.700 0.172 0.000 1.108 42 T CA -0.646 61.504 62.100 0.084 0.000 1.004 42 T CB 2.517 71.416 68.868 0.053 0.000 1.159 42 T HN 1.279 nan 8.240 nan 0.000 0.499 43 Y N 0.819 121.192 120.300 0.121 0.000 2.425 43 Y HA 0.600 5.152 4.550 0.005 0.000 0.344 43 Y C -0.187 175.893 175.900 0.300 0.000 0.969 43 Y CA -0.510 57.703 58.100 0.188 0.000 1.052 43 Y CB 1.641 40.198 38.460 0.162 0.000 1.215 43 Y HN 1.075 nan 8.280 nan 0.000 0.451 44 E N 1.247 121.510 120.200 0.104 0.000 2.435 44 E HA 0.579 4.931 4.350 0.003 0.000 0.272 44 E C -1.444 175.251 176.600 0.158 0.000 1.031 44 E CA -1.188 55.361 56.400 0.248 0.000 0.872 44 E CB 1.422 31.206 29.700 0.141 0.000 1.588 44 E HN 0.463 nan 8.360 nan 0.000 0.460 45 S N -0.672 115.133 115.700 0.175 0.000 2.646 45 S HA 0.561 5.033 4.470 0.003 0.000 0.276 45 S C 0.985 175.637 174.600 0.087 0.000 1.222 45 S CA -0.193 58.084 58.200 0.128 0.000 1.014 45 S CB 1.440 64.710 63.200 0.116 0.000 0.991 45 S HN 0.786 nan 8.310 nan 0.000 0.533 46 A N 1.492 124.358 122.820 0.077 0.000 2.070 46 A HA 0.041 4.363 4.320 0.003 0.000 0.220 46 A C 1.974 179.583 177.584 0.041 0.000 1.159 46 A CA 1.352 53.427 52.037 0.063 0.000 0.656 46 A CB -1.195 17.834 19.000 0.047 0.000 0.800 46 A HN 0.868 nan 8.150 nan 0.000 0.453 47 V N -0.567 119.368 119.914 0.035 0.000 2.469 47 V HA -0.050 4.072 4.120 0.003 0.000 0.251 47 V C 2.079 178.182 176.094 0.015 0.000 1.064 47 V CA 1.521 63.832 62.300 0.019 0.000 1.066 47 V CB -1.636 30.195 31.823 0.013 0.000 0.667 47 V HN 1.199 nan 8.190 nan 0.000 0.461 48 G N 1.703 110.519 108.800 0.027 0.000 2.160 48 G HA2 -0.267 3.695 3.960 0.003 0.000 0.251 48 G HA3 -0.267 3.695 3.960 0.003 0.000 0.251 48 G C 0.023 174.922 174.900 -0.001 0.000 1.008 48 G CA 0.330 45.443 45.100 0.022 0.000 0.724 48 G HN 0.771 nan 8.290 nan 0.000 0.514 49 N N -0.231 118.460 118.700 -0.015 0.000 2.513 49 N HA 0.600 5.342 4.740 0.003 0.000 0.274 49 N C 1.326 176.784 175.510 -0.087 0.000 1.189 49 N CA 0.023 53.037 53.050 -0.059 0.000 0.975 49 N CB 1.399 39.838 38.487 -0.080 0.000 1.157 49 N HN 0.489 nan 8.380 nan 0.000 0.465 50 A N 1.035 123.767 122.820 -0.146 0.000 2.014 50 A HA -0.105 4.218 4.320 0.003 0.000 0.218 50 A C 1.666 179.079 177.584 -0.284 0.000 1.163 50 A CA 0.923 52.868 52.037 -0.153 0.000 0.652 50 A CB -0.587 18.343 19.000 -0.116 0.000 0.808 50 A HN 0.800 nan 8.150 nan 0.000 0.449 51 E N 0.382 120.289 120.200 -0.490 0.000 2.333 51 E HA -0.106 4.246 4.350 0.003 0.000 0.198 51 E C 1.833 178.350 176.600 -0.138 0.000 1.007 51 E CA 1.193 57.302 56.400 -0.486 0.000 0.845 51 E CB -0.128 29.317 29.700 -0.426 0.000 0.766 51 E HN 0.726 nan 8.360 nan 0.000 0.507 52 S N -0.282 115.381 115.700 -0.062 0.000 2.597 52 S HA 0.129 4.601 4.470 0.003 0.000 0.224 52 S C 0.621 175.315 174.600 0.157 0.000 0.955 52 S CA -0.605 57.677 58.200 0.136 0.000 0.933 52 S CB 0.201 63.486 63.200 0.143 0.000 0.788 52 S HN 0.010 nan 8.310 nan 0.000 0.488 53 R N 0.307 120.743 120.500 -0.107 0.000 2.460 53 R HA 0.568 4.910 4.340 0.003 0.000 0.303 53 R C -1.799 174.334 176.300 -0.277 0.000 0.968 53 R CA -0.572 55.522 56.100 -0.010 0.000 0.889 53 R CB 0.769 31.079 30.300 0.017 0.000 1.123 53 R HN 0.357 nan 8.270 nan 0.000 0.455 54 Y N 1.630 122.062 120.300 0.220 0.000 2.512 54 Y HA 0.317 4.869 4.550 0.004 0.000 0.348 54 Y C -0.049 175.901 175.900 0.084 0.000 0.990 54 Y CA -0.969 57.216 58.100 0.142 0.000 1.033 54 Y CB 1.884 40.400 38.460 0.094 0.000 1.259 54 Y HN 0.178 nan 8.280 nan 0.000 0.461 55 V N 4.148 124.167 119.914 0.175 0.000 2.715 55 V HA 0.247 4.369 4.120 0.003 0.000 0.299 55 V C -0.202 175.943 176.094 0.086 0.000 1.054 55 V CA -0.209 62.152 62.300 0.101 0.000 1.077 55 V CB 0.634 32.495 31.823 0.064 0.000 0.972 55 V HN 0.594 nan 8.190 nan 0.000 0.484 56 L N 2.892 124.164 121.223 0.081 0.000 2.370 56 L HA 1.040 5.382 4.340 0.003 0.000 0.266 56 L C -0.275 176.643 176.870 0.081 0.000 1.002 56 L CA -0.275 54.622 54.840 0.095 0.000 0.818 56 L CB 2.394 44.523 42.059 0.117 0.000 1.325 56 L HN 0.693 nan 8.230 nan 0.000 0.418 57 T N -0.934 113.690 114.554 0.117 0.000 2.903 57 T HA 0.994 5.346 4.350 0.003 0.000 0.299 57 T C -0.198 174.609 174.700 0.179 0.000 1.093 57 T CA -0.095 62.070 62.100 0.108 0.000 1.002 57 T CB 1.679 70.590 68.868 0.072 0.000 1.127 57 T HN 1.386 nan 8.240 nan 0.000 0.488 58 G N 1.038 109.939 108.800 0.168 0.000 2.494 58 G HA2 0.661 4.623 3.960 0.003 0.000 0.308 58 G HA3 0.661 4.623 3.960 0.003 0.000 0.308 58 G C -1.908 173.097 174.900 0.175 0.000 1.263 58 G CA -1.020 44.206 45.100 0.210 0.000 0.840 58 G HN 0.760 nan 8.290 nan 0.000 0.479 59 R N -1.154 119.466 120.500 0.200 0.000 2.774 59 R HA 0.620 4.962 4.340 0.003 0.000 0.272 59 R C -1.640 174.812 176.300 0.254 0.000 1.000 59 R CA -0.655 55.550 56.100 0.176 0.000 0.906 59 R CB 1.793 32.142 30.300 0.081 0.000 1.227 59 R HN 0.921 nan 8.270 nan 0.000 0.468 60 Y N -2.130 118.198 120.300 0.046 0.000 2.615 60 Y HA 0.439 4.994 4.550 0.008 0.000 0.341 60 Y C -0.905 175.012 175.900 0.029 0.000 1.089 60 Y CA -1.574 56.551 58.100 0.041 0.000 1.049 60 Y CB 1.066 39.535 38.460 0.015 0.000 1.296 60 Y HN 0.435 nan 8.280 nan 0.000 0.470 61 D N 1.388 121.760 120.400 -0.046 0.000 2.338 61 D HA 0.129 4.771 4.640 0.003 0.000 0.255 61 D C 0.708 176.918 176.300 -0.150 0.000 1.237 61 D CA 0.526 54.458 54.000 -0.114 0.000 0.883 61 D CB 1.026 41.845 40.800 0.031 0.000 1.087 61 D HN 0.698 nan 8.370 nan 0.000 0.485 62 S N 2.326 117.821 115.700 -0.342 0.000 2.593 62 S HA 0.254 4.726 4.470 0.003 0.000 0.217 62 S C 0.718 175.316 174.600 -0.004 0.000 0.966 62 S CA -0.109 57.989 58.200 -0.171 0.000 0.914 62 S CB 0.277 63.313 63.200 -0.274 0.000 0.776 62 S HN 0.462 nan 8.310 nan 0.000 0.523 63 A N 2.607 125.425 122.820 -0.003 0.000 3.266 63 A HA 0.586 4.909 4.320 0.003 0.000 0.310 63 A C -2.551 175.057 177.584 0.040 0.000 1.066 63 A CA -1.250 50.802 52.037 0.025 0.000 0.839 63 A CB 0.420 19.424 19.000 0.006 0.000 1.192 63 A HN 0.389 nan 8.150 nan 0.000 0.496 64 P HA 0.413 nan 4.420 nan 0.000 0.273 64 P C 0.458 177.795 177.300 0.061 0.000 1.250 64 P CA 0.007 63.154 63.100 0.077 0.000 0.793 64 P CB 0.757 32.528 31.700 0.117 0.000 1.011 65 A N 0.779 123.633 122.820 0.057 0.000 2.386 65 A HA 0.344 4.666 4.320 0.003 0.000 0.246 65 A C 0.963 178.577 177.584 0.049 0.000 1.089 65 A CA 0.322 52.386 52.037 0.046 0.000 0.790 65 A CB -0.650 18.375 19.000 0.041 0.000 1.042 65 A HN 0.631 nan 8.150 nan 0.000 0.497 66 T N -1.849 112.729 114.554 0.040 0.000 3.275 66 T HA 0.301 4.653 4.350 0.003 0.000 0.265 66 T C -0.223 174.497 174.700 0.033 0.000 0.978 66 T CA 0.307 62.430 62.100 0.039 0.000 0.923 66 T CB -0.248 68.640 68.868 0.034 0.000 1.126 66 T HN 0.678 nan 8.240 nan 0.000 0.538 67 D N -0.203 120.217 120.400 0.034 0.000 2.469 67 D HA 0.286 4.928 4.640 0.003 0.000 0.215 67 D C 1.525 177.842 176.300 0.029 0.000 1.154 67 D CA 0.095 54.112 54.000 0.028 0.000 0.832 67 D CB -0.226 40.590 40.800 0.025 0.000 1.008 67 D HN 0.488 nan 8.370 nan 0.000 0.506 68 G N -0.202 108.618 108.800 0.034 0.000 2.179 68 G HA2 -0.233 3.729 3.960 0.003 0.000 0.220 68 G HA3 -0.233 3.729 3.960 0.003 0.000 0.220 68 G C 0.318 175.238 174.900 0.033 0.000 0.990 68 G CA 0.065 45.184 45.100 0.031 0.000 0.646 68 G HN 0.367 nan 8.290 nan 0.000 0.517 69 S N 0.616 116.340 115.700 0.040 0.000 2.585 69 S HA 0.574 5.046 4.470 0.003 0.000 0.273 69 S C 1.187 175.823 174.600 0.060 0.000 1.339 69 S CA 0.187 58.414 58.200 0.045 0.000 1.028 69 S CB 1.303 64.532 63.200 0.048 0.000 0.906 69 S HN 1.189 nan 8.310 nan 0.000 0.528 70 G N 0.772 109.610 108.800 0.063 0.000 2.588 70 G HA2 0.429 4.391 3.960 0.003 0.000 0.278 70 G HA3 0.429 4.391 3.960 0.003 0.000 0.278 70 G C -0.749 174.235 174.900 0.141 0.000 1.307 70 G CA -0.463 44.690 45.100 0.089 0.000 1.016 70 G HN 0.587 nan 8.290 nan 0.000 0.503 71 T N 0.634 115.319 114.554 0.218 0.000 2.788 71 T HA 0.580 4.932 4.350 0.003 0.000 0.296 71 T C 0.472 175.304 174.700 0.221 0.000 1.009 71 T CA -0.047 62.199 62.100 0.243 0.000 0.949 71 T CB 1.194 70.263 68.868 0.334 0.000 0.946 71 T HN 0.820 nan 8.240 nan 0.000 0.453 72 A N 4.792 127.712 122.820 0.168 0.000 2.445 72 A HA 0.721 5.043 4.320 0.003 0.000 0.242 72 A C 0.046 177.740 177.584 0.184 0.000 1.075 72 A CA -0.330 51.796 52.037 0.148 0.000 0.777 72 A CB -0.011 19.051 19.000 0.102 0.000 1.013 72 A HN 0.808 nan 8.150 nan 0.000 0.493 73 L N -1.495 119.838 121.223 0.184 0.000 2.933 73 L HA 1.027 5.369 4.340 0.003 0.000 0.271 73 L C -0.302 176.693 176.870 0.208 0.000 1.071 73 L CA 0.107 55.086 54.840 0.230 0.000 0.938 73 L CB 0.709 42.936 42.059 0.281 0.000 1.534 73 L HN 1.577 nan 8.230 nan 0.000 0.396 74 G N -1.062 107.906 108.800 0.279 0.000 2.489 74 G HA2 0.629 4.591 3.960 0.003 0.000 0.291 74 G HA3 0.629 4.591 3.960 0.003 0.000 0.291 74 G C -2.556 172.580 174.900 0.393 0.000 1.487 74 G CA 0.074 45.303 45.100 0.214 0.000 0.795 74 G HN 1.523 nan 8.290 nan 0.000 0.513 75 W N -0.637 120.714 121.300 0.085 0.000 3.005 75 W HA 0.794 5.455 4.660 0.002 0.000 0.343 75 W C -1.115 175.487 176.519 0.138 0.000 1.243 75 W CA -1.144 56.242 57.345 0.069 0.000 1.186 75 W CB 0.955 30.416 29.460 0.001 0.000 1.453 75 W HN 0.636 nan 8.180 nan 0.000 0.575 76 T N 1.709 116.447 114.554 0.305 0.000 2.893 76 T HA 0.628 4.980 4.350 0.003 0.000 0.291 76 T C -1.442 173.349 174.700 0.152 0.000 1.028 76 T CA -0.674 61.518 62.100 0.153 0.000 0.995 76 T CB 1.879 70.775 68.868 0.047 0.000 1.051 76 T HN 0.450 nan 8.240 nan 0.000 0.470 77 V N 2.123 122.021 119.914 -0.026 0.000 2.407 77 V HA 0.700 4.822 4.120 0.003 0.000 0.291 77 V C 0.089 175.800 176.094 -0.639 0.000 1.018 77 V CA -1.013 61.068 62.300 -0.364 0.000 0.842 77 V CB 1.386 32.797 31.823 -0.686 0.000 0.996 77 V HN 1.119 nan 8.190 nan 0.000 0.426 78 A N 4.085 126.655 122.820 -0.417 0.000 2.320 78 A HA 0.502 4.824 4.320 0.003 0.000 0.287 78 A C -0.336 177.002 177.584 -0.409 0.000 1.181 78 A CA -0.359 51.468 52.037 -0.349 0.000 0.831 78 A CB 0.132 19.069 19.000 -0.104 0.000 1.102 78 A HN 0.951 nan 8.150 nan 0.000 0.513 79 W N 2.573 123.802 121.300 -0.118 0.000 1.992 79 W HA 0.292 4.955 4.660 0.005 0.000 0.449 79 W C 0.814 177.351 176.519 0.030 0.000 0.617 79 W CA 0.014 57.184 57.345 -0.291 0.000 2.341 79 W CB 0.094 29.340 29.460 -0.357 0.000 1.156 79 W HN 0.595 nan 8.180 nan 0.000 0.538 80 K N 2.425 123.031 120.400 0.343 0.000 2.378 80 K HA 0.277 4.599 4.320 0.003 0.000 0.252 80 K C -0.282 176.547 176.600 0.381 0.000 0.931 80 K CA -0.525 55.967 56.287 0.342 0.000 0.794 80 K CB 0.987 33.587 32.500 0.167 0.000 1.181 80 K HN 0.131 nan 8.250 nan 0.000 0.425 81 N N 1.450 120.304 118.700 0.256 0.000 3.479 81 N HA 0.195 4.937 4.740 0.003 0.000 0.336 81 N C -0.187 175.303 175.510 -0.033 0.000 1.623 81 N CA -0.643 52.438 53.050 0.052 0.000 0.759 81 N CB -0.062 38.325 38.487 -0.166 0.000 2.016 81 N HN 0.394 nan 8.380 nan 0.000 0.637 82 N N -1.250 117.330 118.700 -0.200 0.000 2.550 82 N HA 0.045 4.787 4.740 0.003 0.000 0.186 82 N C 0.093 175.319 175.510 -0.473 0.000 1.110 82 N CA 0.828 53.638 53.050 -0.399 0.000 0.912 82 N CB -0.215 37.898 38.487 -0.622 0.000 0.968 82 N HN 0.487 nan 8.380 nan 0.000 0.448 83 Y N -0.506 119.790 120.300 -0.008 0.000 2.581 83 Y HA 0.370 4.921 4.550 0.003 0.000 0.271 83 Y C 0.684 176.599 175.900 0.025 0.000 1.100 83 Y CA -0.165 57.937 58.100 0.002 0.000 1.281 83 Y CB 0.745 39.198 38.460 -0.012 0.000 1.237 83 Y HN -0.244 nan 8.280 nan 0.000 0.514 84 R N 0.333 120.956 120.500 0.205 0.000 2.698 84 R HA 0.396 4.738 4.340 0.003 0.000 0.275 84 R C -1.692 174.698 176.300 0.150 0.000 1.001 84 R CA -0.822 55.382 56.100 0.173 0.000 0.896 84 R CB 1.690 32.130 30.300 0.233 0.000 1.218 84 R HN -0.145 nan 8.270 nan 0.000 0.462 85 N N 0.597 119.317 118.700 0.033 0.000 2.558 85 N HA 0.280 5.022 4.740 0.003 0.000 0.285 85 N C -0.785 174.567 175.510 -0.263 0.000 1.112 85 N CA -0.187 52.807 53.050 -0.093 0.000 0.857 85 N CB 2.062 40.415 38.487 -0.222 0.000 1.376 85 N HN 0.726 nan 8.380 nan 0.000 0.526 86 A N 1.978 124.736 122.820 -0.103 0.000 2.275 86 A HA 0.134 4.456 4.320 0.003 0.000 0.212 86 A C -0.002 177.576 177.584 -0.011 0.000 1.201 86 A CA 0.218 52.209 52.037 -0.075 0.000 0.843 86 A CB -0.461 18.525 19.000 -0.023 0.000 0.873 86 A HN 0.778 nan 8.150 nan 0.000 0.492 87 H N 0.424 119.547 119.070 0.087 0.000 2.672 87 H HA -0.140 4.418 4.556 0.003 0.000 0.325 87 H C 0.089 175.453 175.328 0.060 0.000 1.158 87 H CA 0.779 56.864 56.048 0.061 0.000 1.134 87 H CB -2.097 27.685 29.762 0.034 0.000 1.553 87 H HN 0.849 nan 8.280 nan 0.000 0.419 88 S N -1.828 113.986 115.700 0.190 0.000 2.611 88 S HA 0.904 5.376 4.470 0.003 0.000 0.268 88 S C -0.893 173.835 174.600 0.213 0.000 1.156 88 S CA -0.501 57.806 58.200 0.179 0.000 0.817 88 S CB 2.791 66.081 63.200 0.150 0.000 1.122 88 S HN 1.071 nan 8.310 nan 0.000 0.466 89 A N 0.628 123.531 122.820 0.139 0.000 2.547 89 A HA 0.808 5.130 4.320 0.003 0.000 0.297 89 A C -0.617 176.934 177.584 -0.054 0.000 1.056 89 A CA -0.665 51.335 52.037 -0.062 0.000 0.688 89 A CB 1.657 20.597 19.000 -0.099 0.000 1.282 89 A HN 0.844 nan 8.150 nan 0.000 0.400 90 T N 2.166 116.602 114.554 -0.196 0.000 2.824 90 T HA 0.683 5.035 4.350 0.003 0.000 0.280 90 T C 0.171 174.607 174.700 -0.440 0.000 0.995 90 T CA 0.139 61.999 62.100 -0.400 0.000 1.009 90 T CB 1.138 69.507 68.868 -0.831 0.000 0.955 90 T HN 1.038 nan 8.240 nan 0.000 0.452 91 T N 0.585 114.892 114.554 -0.411 0.000 2.829 91 T HA 0.613 4.965 4.350 0.003 0.000 0.280 91 T C -0.940 173.506 174.700 -0.425 0.000 0.999 91 T CA -0.904 61.020 62.100 -0.294 0.000 0.983 91 T CB 1.070 69.850 68.868 -0.146 0.000 0.968 91 T HN 0.556 nan 8.240 nan 0.000 0.446 92 W N 1.698 122.623 121.300 -0.626 0.000 2.475 92 W HA 0.570 5.228 4.660 -0.003 0.000 0.317 92 W C 0.028 176.192 176.519 -0.592 0.000 1.046 92 W CA -0.924 56.005 57.345 -0.694 0.000 1.215 92 W CB 2.209 30.832 29.460 -1.396 0.000 1.335 92 W HN 0.675 nan 8.180 nan 0.000 0.471 93 S N 1.736 117.375 115.700 -0.101 0.000 2.473 93 S HA 0.885 5.357 4.470 0.003 0.000 0.307 93 S C -0.077 174.538 174.600 0.026 0.000 1.094 93 S CA -0.090 58.089 58.200 -0.036 0.000 1.070 93 S CB 1.384 64.573 63.200 -0.019 0.000 1.019 93 S HN 0.736 nan 8.310 nan 0.000 0.480 94 G N 2.517 111.360 108.800 0.071 0.000 2.490 94 G HA2 0.547 4.509 3.960 0.003 0.000 0.308 94 G HA3 0.547 4.509 3.960 0.003 0.000 0.308 94 G C -2.152 172.829 174.900 0.134 0.000 1.286 94 G CA -0.747 44.422 45.100 0.114 0.000 0.825 94 G HN 0.827 nan 8.290 nan 0.000 0.479 95 Q N -1.193 118.695 119.800 0.146 0.000 2.359 95 Q HA 0.620 4.963 4.340 0.003 0.000 0.274 95 Q C -1.835 174.274 176.000 0.181 0.000 1.074 95 Q CA -1.077 54.821 55.803 0.160 0.000 0.810 95 Q CB 2.716 31.529 28.738 0.124 0.000 1.342 95 Q HN 0.737 nan 8.270 nan 0.000 0.427 96 Y N 2.039 122.374 120.300 0.059 0.000 2.313 96 Y HA 0.506 5.056 4.550 0.001 0.000 0.332 96 Y C -1.037 174.916 175.900 0.088 0.000 1.071 96 Y CA -0.693 57.433 58.100 0.042 0.000 1.169 96 Y CB 1.493 39.959 38.460 0.010 0.000 1.192 96 Y HN 0.600 nan 8.280 nan 0.000 0.487 97 V N 6.534 126.193 119.914 -0.425 0.000 2.487 97 V HA 0.924 5.046 4.120 0.003 0.000 0.298 97 V C -0.080 175.664 176.094 -0.585 0.000 1.028 97 V CA 0.069 62.137 62.300 -0.386 0.000 0.860 97 V CB 0.984 32.737 31.823 -0.117 0.000 0.991 97 V HN 1.080 nan 8.190 nan 0.000 0.427 98 G N 3.487 111.999 108.800 -0.480 0.000 2.531 98 G HA2 0.705 4.667 3.960 0.003 0.000 0.313 98 G HA3 0.705 4.667 3.960 0.003 0.000 0.313 98 G C 0.445 175.293 174.900 -0.087 0.000 1.238 98 G CA -0.114 44.807 45.100 -0.298 0.000 0.994 98 G HN 2.248 nan 8.290 nan 0.000 0.493 99 G N -1.629 107.165 108.800 -0.011 0.000 2.953 99 G HA2 0.309 4.271 3.960 0.003 0.000 0.421 99 G HA3 0.309 4.271 3.960 0.003 0.000 0.421 99 G C 0.990 175.893 174.900 0.005 0.000 1.531 99 G CA 1.028 46.134 45.100 0.010 0.000 0.971 99 G HN 2.493 nan 8.290 nan 0.000 0.558 100 A N -0.703 122.126 122.820 0.014 0.000 2.798 100 A HA 0.169 4.491 4.320 0.003 0.000 0.282 100 A C 0.861 178.461 177.584 0.026 0.000 1.464 100 A CA 2.498 54.546 52.037 0.018 0.000 0.844 100 A CB -1.577 17.432 19.000 0.016 0.000 1.006 100 A HN 2.769 nan 8.150 nan 0.000 0.577 101 E N -3.918 116.299 120.200 0.029 0.000 7.334 101 E HA 0.043 4.396 4.350 0.003 0.000 0.208 101 E C 0.036 176.675 176.600 0.065 0.000 0.948 101 E CA 1.402 57.829 56.400 0.044 0.000 1.626 101 E CB -1.573 28.157 29.700 0.050 0.000 0.908 101 E HN 2.119 nan 8.360 nan 0.000 0.271 102 A N 4.969 127.841 122.820 0.087 0.000 2.462 102 A HA 0.581 4.903 4.320 0.003 0.000 0.243 102 A C 0.452 178.235 177.584 0.331 0.000 1.076 102 A CA 0.459 52.588 52.037 0.153 0.000 0.773 102 A CB 0.576 19.750 19.000 0.289 0.000 1.010 102 A HN 0.403 nan 8.150 nan 0.000 0.493 103 R N 0.616 121.297 120.500 0.301 0.000 2.771 103 R HA 0.630 4.972 4.340 0.003 0.000 0.274 103 R C -1.562 174.888 176.300 0.250 0.000 0.987 103 R CA -0.659 55.668 56.100 0.379 0.000 0.908 103 R CB 1.997 32.426 30.300 0.215 0.000 1.213 103 R HN 0.698 nan 8.270 nan 0.000 0.468 104 I N 2.582 123.290 120.570 0.230 0.000 2.411 104 I HA 0.272 4.444 4.170 0.003 0.000 0.284 104 I C -0.872 175.432 176.117 0.312 0.000 1.012 104 I CA -0.808 60.565 61.300 0.120 0.000 1.119 104 I CB 1.665 39.558 38.000 -0.178 0.000 1.261 104 I HN 0.314 nan 8.210 nan 0.000 0.448 105 N N 4.897 123.741 118.700 0.240 0.000 2.426 105 N HA 0.474 5.216 4.740 0.003 0.000 0.275 105 N C -0.307 175.350 175.510 0.245 0.000 1.019 105 N CA -0.242 52.954 53.050 0.244 0.000 0.941 105 N CB 1.991 40.575 38.487 0.161 0.000 1.123 105 N HN 0.630 nan 8.380 nan 0.000 0.486 106 T N -0.977 113.761 114.554 0.306 0.000 2.901 106 T HA 0.488 4.840 4.350 0.003 0.000 0.293 106 T C -0.786 174.061 174.700 0.244 0.000 1.084 106 T CA -0.887 61.383 62.100 0.283 0.000 1.008 106 T CB 2.171 71.290 68.868 0.419 0.000 1.170 106 T HN 0.149 nan 8.240 nan 0.000 0.509 107 Q N 0.912 120.799 119.800 0.145 0.000 2.377 107 Q HA 0.481 4.823 4.340 0.003 0.000 0.271 107 Q C -1.020 174.978 176.000 -0.004 0.000 1.077 107 Q CA -0.710 55.101 55.803 0.015 0.000 0.820 107 Q CB 2.699 31.401 28.738 -0.059 0.000 1.347 107 Q HN 0.924 nan 8.270 nan 0.000 0.444 108 W N 1.457 122.653 121.300 -0.174 0.000 3.029 108 W HA 0.729 5.389 4.660 -0.000 0.000 0.339 108 W C -1.956 174.368 176.519 -0.325 0.000 1.198 108 W CA -1.021 56.077 57.345 -0.412 0.000 1.148 108 W CB 0.818 29.762 29.460 -0.859 0.000 1.451 108 W HN 0.410 nan 8.180 nan 0.000 0.564 109 L N 3.336 124.603 121.223 0.074 0.000 2.376 109 L HA 0.409 4.751 4.340 0.003 0.000 0.275 109 L C -0.905 176.024 176.870 0.097 0.000 0.987 109 L CA -0.945 53.935 54.840 0.066 0.000 0.828 109 L CB 1.809 43.840 42.059 -0.047 0.000 1.249 109 L HN 0.296 nan 8.230 nan 0.000 0.409 110 L N 3.160 124.502 121.223 0.199 0.000 2.280 110 L HA 0.588 4.930 4.340 0.003 0.000 0.287 110 L C -0.346 176.546 176.870 0.038 0.000 1.023 110 L CA 0.395 55.275 54.840 0.067 0.000 0.819 110 L CB 1.604 43.684 42.059 0.036 0.000 1.212 110 L HN 0.477 nan 8.230 nan 0.000 0.420 111 T N 3.234 117.797 114.554 0.015 0.000 2.794 111 T HA 0.499 4.851 4.350 0.003 0.000 0.280 111 T C -0.169 174.542 174.700 0.018 0.000 0.987 111 T CA -0.388 61.714 62.100 0.003 0.000 0.993 111 T CB 1.165 70.028 68.868 -0.008 0.000 0.939 111 T HN 0.627 nan 8.240 nan 0.000 0.449 112 S N 1.733 117.432 115.700 -0.001 0.000 2.489 112 S HA 0.593 5.065 4.470 0.003 0.000 0.291 112 S C 0.786 175.385 174.600 -0.002 0.000 1.151 112 S CA -0.838 57.367 58.200 0.008 0.000 1.082 112 S CB 1.216 64.403 63.200 -0.021 0.000 1.019 112 S HN 0.910 nan 8.310 nan 0.000 0.492 113 G N 2.400 111.214 108.800 0.023 0.000 2.313 113 G HA2 0.426 4.388 3.960 0.003 0.000 0.250 113 G HA3 0.426 4.388 3.960 0.003 0.000 0.250 113 G C 0.082 174.964 174.900 -0.030 0.000 1.281 113 G CA -0.138 44.958 45.100 -0.007 0.000 0.917 113 G HN 0.698 nan 8.290 nan 0.000 0.501 114 T N -0.930 113.597 114.554 -0.044 0.000 2.883 114 T HA 0.687 5.039 4.350 0.003 0.000 0.301 114 T C 0.410 175.086 174.700 -0.039 0.000 1.158 114 T CA -0.188 61.880 62.100 -0.054 0.000 1.007 114 T CB 1.484 70.303 68.868 -0.082 0.000 1.186 114 T HN 0.854 nan 8.240 nan 0.000 0.499 115 T N -0.011 114.525 114.554 -0.031 0.000 2.748 115 T HA 0.235 4.587 4.350 0.003 0.000 0.304 115 T C 1.211 175.911 174.700 0.001 0.000 1.041 115 T CA -0.439 61.654 62.100 -0.012 0.000 1.033 115 T CB 0.319 69.187 68.868 -0.000 0.000 0.995 115 T HN 0.685 nan 8.240 nan 0.000 0.536 116 E N 1.001 121.210 120.200 0.014 0.000 2.085 116 E HA -0.158 4.194 4.350 0.003 0.000 0.194 116 E C 2.473 179.112 176.600 0.065 0.000 0.994 116 E CA 1.412 57.831 56.400 0.031 0.000 0.801 116 E CB -0.724 28.994 29.700 0.030 0.000 0.743 116 E HN 0.859 nan 8.360 nan 0.000 0.453 117 A N 1.537 124.398 122.820 0.070 0.000 2.070 117 A HA -0.143 4.179 4.320 0.003 0.000 0.220 117 A C 1.584 179.288 177.584 0.201 0.000 1.159 117 A CA 1.188 53.296 52.037 0.118 0.000 0.656 117 A CB -0.117 18.936 19.000 0.089 0.000 0.800 117 A HN 0.083 nan 8.150 nan 0.000 0.453 118 N N -1.157 117.598 118.700 0.090 0.000 2.187 118 N HA 0.270 5.012 4.740 0.003 0.000 0.212 118 N C 1.271 176.657 175.510 -0.207 0.000 1.152 118 N CA 0.707 53.724 53.050 -0.055 0.000 0.872 118 N CB 0.270 38.697 38.487 -0.101 0.000 1.025 118 N HN 0.365 nan 8.380 nan 0.000 0.514 119 A N 1.021 123.827 122.820 -0.023 0.000 2.070 119 A HA -0.117 4.205 4.320 0.003 0.000 0.220 119 A C 1.844 179.405 177.584 -0.038 0.000 1.159 119 A CA 0.744 52.758 52.037 -0.038 0.000 0.656 119 A CB -0.898 18.118 19.000 0.027 0.000 0.800 119 A HN 0.622 nan 8.150 nan 0.000 0.453 120 W N 1.246 122.543 121.300 -0.005 0.000 2.421 120 W HA -0.123 4.538 4.660 0.002 0.000 0.270 120 W C 0.862 177.378 176.519 -0.006 0.000 1.233 120 W CA 1.199 58.540 57.345 -0.007 0.000 1.226 120 W CB -0.486 28.970 29.460 -0.007 0.000 1.121 120 W HN 0.510 nan 8.180 nan 0.000 0.579 121 K N 1.387 121.227 120.400 -0.933 0.000 2.498 121 K HA 0.227 4.549 4.320 0.003 0.000 0.207 121 K C 1.396 177.731 176.600 -0.442 0.000 1.033 121 K CA 0.636 56.367 56.287 -0.927 0.000 1.138 121 K CB -0.042 31.523 32.500 -1.559 0.000 0.860 121 K HN -0.017 nan 8.250 nan 0.000 0.490 122 S N -0.293 115.246 115.700 -0.268 0.000 2.470 122 S HA -0.003 4.470 4.470 0.003 0.000 0.225 122 S C 0.471 175.013 174.600 -0.096 0.000 1.006 122 S CA 0.062 58.169 58.200 -0.155 0.000 0.934 122 S CB -0.120 63.022 63.200 -0.098 0.000 0.778 122 S HN 0.202 nan 8.310 nan 0.000 0.517 123 T N 2.369 116.875 114.554 -0.079 0.000 2.840 123 T HA 0.594 4.947 4.350 0.003 0.000 0.287 123 T C -0.732 173.954 174.700 -0.023 0.000 0.991 123 T CA -0.600 61.479 62.100 -0.035 0.000 0.964 123 T CB 1.569 70.421 68.868 -0.027 0.000 0.954 123 T HN 0.177 nan 8.240 nan 0.000 0.438 124 L N 2.807 124.045 121.223 0.026 0.000 2.343 124 L HA 0.819 5.161 4.340 0.003 0.000 0.275 124 L C -0.102 176.749 176.870 -0.032 0.000 1.056 124 L CA -0.979 53.889 54.840 0.047 0.000 0.804 124 L CB 1.575 43.733 42.059 0.167 0.000 1.203 124 L HN 0.351 nan 8.230 nan 0.000 0.440 125 V N 1.307 121.053 119.914 -0.280 0.000 2.914 125 V HA 0.999 5.121 4.120 0.003 0.000 0.314 125 V C -0.202 175.192 176.094 -1.166 0.000 1.084 125 V CA 0.170 62.088 62.300 -0.637 0.000 0.963 125 V CB 1.888 33.492 31.823 -0.366 0.000 1.025 125 V HN 0.867 nan 8.190 nan 0.000 0.432 126 G N 3.490 111.159 108.800 -1.884 0.000 2.561 126 G HA2 0.665 4.627 3.960 0.003 0.000 0.310 126 G HA3 0.665 4.627 3.960 0.003 0.000 0.310 126 G C -1.583 172.645 174.900 -1.120 0.000 1.292 126 G CA -0.121 44.062 45.100 -1.529 0.000 0.811 126 G HN 1.575 nan 8.290 nan 0.000 0.482 127 H N -1.537 117.235 119.070 -0.497 0.000 2.930 127 H HA 0.794 5.351 4.556 0.002 0.000 0.371 127 H C -1.994 173.477 175.328 0.238 0.000 1.169 127 H CA -1.001 54.986 56.048 -0.101 0.000 1.157 127 H CB 2.717 32.438 29.762 -0.068 0.000 1.789 127 H HN 0.320 nan 8.280 nan 0.000 0.547 128 D N 1.589 122.221 120.400 0.386 0.000 2.879 128 D HA 0.347 4.989 4.640 0.003 0.000 0.236 128 D C -0.738 175.665 176.300 0.173 0.000 1.171 128 D CA -0.507 53.633 54.000 0.234 0.000 0.868 128 D CB 2.447 43.393 40.800 0.244 0.000 1.598 128 D HN 0.642 nan 8.370 nan 0.000 0.497 129 T N 1.566 116.130 114.554 0.017 0.000 2.797 129 T HA 0.593 4.945 4.350 0.003 0.000 0.279 129 T C -0.456 174.248 174.700 0.007 0.000 0.991 129 T CA -0.446 61.729 62.100 0.125 0.000 0.979 129 T CB 0.488 69.453 68.868 0.162 0.000 0.943 129 T HN 0.091 nan 8.240 nan 0.000 0.444 130 F N 1.699 121.833 119.950 0.307 0.000 2.508 130 F HA 0.677 5.206 4.527 0.003 0.000 0.325 130 F C 0.901 177.030 175.800 0.549 0.000 1.090 130 F CA -0.808 57.439 58.000 0.412 0.000 0.945 130 F CB 2.293 41.542 39.000 0.414 0.000 1.156 130 F HN 0.573 nan 8.300 nan 0.000 0.463 131 T N -2.036 112.973 114.554 0.758 0.000 2.865 131 T HA 0.384 4.736 4.350 0.003 0.000 0.294 131 T C 0.038 174.965 174.700 0.377 0.000 1.119 131 T CA -1.138 61.312 62.100 0.584 0.000 1.007 131 T CB 2.106 71.173 68.868 0.332 0.000 1.225 131 T HN 0.532 nan 8.240 nan 0.000 0.515 132 K N 0.067 120.459 120.400 -0.014 0.000 2.505 132 K HA 0.308 4.630 4.320 0.003 0.000 0.192 132 K C 0.044 176.700 176.600 0.092 0.000 1.025 132 K CA -0.024 56.123 56.287 -0.232 0.000 1.086 132 K CB 0.256 32.430 32.500 -0.542 0.000 0.840 132 K HN 0.298 nan 8.250 nan 0.000 0.514 133 V N 1.452 121.479 119.914 0.188 0.000 2.547 133 V HA 0.161 4.283 4.120 0.003 0.000 0.299 133 V C 0.150 176.288 176.094 0.074 0.000 1.040 133 V CA -0.745 61.626 62.300 0.118 0.000 0.913 133 V CB 2.014 33.874 31.823 0.060 0.000 0.992 133 V HN 0.074 nan 8.190 nan 0.000 0.449 134 K N 0.000 120.259 120.400 -0.236 0.000 2.780 134 K HA 0.000 4.322 4.320 0.003 0.000 0.191 134 K CA 0.000 56.020 56.287 -0.445 0.000 0.838 134 K CB 0.000 32.098 32.500 -0.670 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543